5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H27F6N5O2 — CID 86719853

About 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 86719853) has the molecular formula C31H27F6N5O2 and a molecular weight of 615.58 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 86719853
• Molecular Formula: C31H27F6N5O2
• Molecular Weight: 615.58 g/mol
• Exact Mass: 615.21
• IUPAC Name: 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CCc1c(C2CC2)c(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
• InChI: InChI=1S/C31H27F6N5O2/c1-2-25-27(17-5-6-17)29(31(35,36)37)41-42(25)15-26(43)40-24(12-16-10-19(32)14-20(33)11-16)28-21(4-3-9-39-28)18-7-8-23(34)22(13-18)30(38)44/h3-4,7-11,13-14,17,24H,2,5-6,12,15H2,1H3,(H2,38,44)(H,40,43)/t24-/m0/s1
• InChIKey: AWHINESWVZEBKD-DEOSSOPVSA-N
• XLogP: 6.02
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 86719853) is 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is CCc1c(C2CC2)c(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.

What is the InChIKey of 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is AWHINESWVZEBKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H27F6N5O2/c1-2-25-27(17-5-6-17)29(31(35,36)37)41-42(25)15-26(43)40-24(12-16-10-19(32)14-20(33)11-16)28-21(4-3-9-39-28)18-7-8-23(34)22(13-18)30(38)44/h3-4,7-11,13-14,17,24H,2,5-6,12,15H2,1H3,(H2,38,44)(H,40,43)/t24-/m0/s1.

What are the key properties of 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 615.58 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 86719853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).